N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 706206
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: C(=O)(Cn1nccc1)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1cccn1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H29FN4O/c1-2-25(21(27)17-26-12-5-10-23-26)16-19-7-4-11-24(15-19)13-9-18-6-3-8-20(22)14-18/h3,5-6,8,10,12,14,19H,2,4,7,9,11,13,15-17H2,1H3
• InChIKey: CXYAYQYKAAQPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41339564
• LogD (pH = 7.4): 1.3113215
• Log P: 2.5611064
• 摩尔折射率: 117.1645 cm^3
• 极化性: 40.41183 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7